Information card for entry 1516141

Structure parameters

• Formula: C20 H25 Cl F3 Ir N4 O3 S
• Calculated formula: C20 H25 Cl F3 Ir N4 O3 S
• SMILES: [Ir]12345(Cl)([c]6([c]4([c]3([c]2([c]16C)C)C)C)C)c1ccc[n+](C)c1c1cn(n[n]51)C.[O-]S(=O)(=O)C(F)(F)F
• Title of publication: Carbene iridium complexes for efficient water oxidation: scope and mechanistic insights
• Authors of publication: Woods, James A.; Lalrempuia, Ralte; Petronilho, Ana; McDaniel, Neal D.; Müller-Bunz, Helge; Albrecht, Martin; Bernhard, Stefan
• Journal of publication: Energy & Environmental Science
• Year of publication: 2014
• Journal volume: 7
• Journal issue: 7
• Pages of publication: 2316
• a: 8.1397 ± 0.0003 Å
• b: 12.0802 ± 0.0004 Å
• c: 12.1711 ± 0.0004 Å
• α: 93.308 ± 0.002°
• β: 98.055 ± 0.003°
• γ: 96.258 ± 0.003°
• Cell volume: 1174.66 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0217
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.0494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No